Implementation of divide-and-conquer method including hartree-fock exchange interaction

Tomoko Akama, Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

98 Citations (Scopus)

Abstract

The divide-and-conquer (DC) method, which is one of the linear-scaling methods avoiding explicit diagonalization of the Fock matrix, has been applied mainly to pure density functional theory (DFT) or semiempirical molecular orbital calculations so far. The present study applies the DC method to such calculations including the Hartree-Fock (HF) exchange terms as the HF and hybrid HF/DFT. Reliability of the DC-HF and DC-hybrid HF/DFT is found to be strongly dependent on the cut-off radius, which defines the localization region in the DC formalism. This dependence on the cut-off radius is assessed from various points of view: that is, total energy, energy components, local energies, and density of states. Additionally, to accelerate the self-consistent field convergence in DC calculations, a new convergence technique is proposed.

Original languageEnglish
Pages (from-to)2003-2012
Number of pages10
JournalJournal of Computational Chemistry
Volume28
Issue number12
DOIs
Publication statusPublished - 2007 Sep 1

Keywords

  • Density of states
  • Divide-and-conquer method
  • Hartree-Fock exchange
  • Linear-scaling method
  • Local energy

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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